N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboxamide

• ChemBase编号: 681816
• 分子式: C19H22N6OS
• 平均质量: 382.48258
• 单一同位素质量: 382.15758035
• SMILES: n1(nc(cc1C)C)c1ccc(NC(=O)N2CCN(c3nccs3)CC2)cc1
• Canonical SMILES: O=C(N1CCN(CC1)c1nccs1)Nc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C19H22N6OS/c1-14-13-15(2)25(22-14)17-5-3-16(4-6-17)21-18(26)23-8-10-24(11-9-23)19-20-7-12-27-19/h3-7,12-13H,8-11H2,1-2H3,(H,21,26)
• InChIKey: WXNHANZYODUBNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboxamide
• IUPAC传统名: N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboxamide
• 别名: N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.608963
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8197393
• LogD (pH = 7.4): 2.8227568
• Log P: 2.8227954
• 摩尔折射率: 108.7243 cm^3
• 极化性: 40.250057 Å^3
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.6
• LOG S: -3.35
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 3